propyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate

C17H18F3NO5 — CID 139822872

IUPACpropyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate
SMILESCCCOC(=O)C(=CN(C)C)C(=O)c1cc(F)c(F)c(OC(C)=O)c1F
InChIInChI=1S/C17H18F3NO5/c1-5-6-25-17(24)11(8-21(3)4)15(23)10-7-12(18)14(20)16(13(10)19)26-9(2)22/h7-8H,5-6H2,1-4H3
InChIKeyQSLSOSHZQPRKFE-UHFFFAOYSA-N
MW373.33 g/mol
LogP2.61
Rot. Bonds7

About propyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate

propyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate (PubChem CID 139822872) has the molecular formula C17H18F3NO5 and a molecular weight of 373.33 g/mol. Its IUPAC name is propyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Namepropyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate
PubChem CID139822872
Molecular FormulaC17H18F3NO5
Molecular Weight373.33 g/mol
Exact Mass373.11
IUPAC Namepropyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate
SMILESCCCOC(=O)C(=CN(C)C)C(=O)c1cc(F)c(F)c(OC(C)=O)c1F
InChIInChI=1S/C17H18F3NO5/c1-5-6-25-17(24)11(8-21(3)4)15(23)10-7-12(18)14(20)16(13(10)19)26-9(2)22/h7-8H,5-6H2,1-4H3
InChIKeyQSLSOSHZQPRKFE-UHFFFAOYSA-N
XLogP2.61
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate?
The IUPAC name of propyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate (CID 139822872) is propyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for propyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for propyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate is CCCOC(=O)C(=CN(C)C)C(=O)c1cc(F)c(F)c(OC(C)=O)c1F.
What is the InChIKey of propyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate?
The InChIKey is QSLSOSHZQPRKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO5/c1-5-6-25-17(24)11(8-21(3)4)15(23)10-7-12(18)14(20)16(13(10)19)26-9(2)22/h7-8H,5-6H2,1-4H3.
What are the key properties of propyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate?
propyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate has a molecular weight of 373.33 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 139822872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).